**About this Abstract** |

**Meeting** |
**2018 TMS Annual Meeting & Exhibition
** |

**Symposium
** |
**Hume-Rothery Award Symposium: Computational Thermodynamics and Its Implications to Kinetics, Properties, and Materials Design
** |

**Presentation Title** |
First-principles Calculation of Self-diffusion of Oxygen in Zirconia |

**Author(s)** |
Ying Chen, Hubin Luo, Tetsuo Mohri |

**On-Site Speaker (Planned)** |
Ying Chen |

**Abstract Scope** |
A first-principles calculation of the self-diffusivity of oxygen in ZrO_{2} has been attempted based on the atomistic theory of diffusion, combining the electronic structures, phonon vibration spectrum and transition state theory (TST). A local harmonic approximation (LHA) that captures the most important vibrations adjacent to the migration atom is proposed in present work to deal with the dynamic instability of tetragonal ZrO_{2} which is stable at above 1478K, the absolute values of correlation factors, atom jump frequencies along a-axis and c-axis directions for the tetragonal lattice have been evaluated respectively. Together with the calculated vacancy concentration, the oxygen self-diffusion coefficients along a-axis and c-axis as the functions of temperature and oxygen partial pressure are obtained for t-ZrO_{2}, which shows that the calculated values with a partial oxygen pressure of 10-^{-15} atm compares well with the available experimental measurements in ZrO_{2}. |

**Proceedings Inclusion?** |
Planned: Supplemental Proceedings volume |